3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid

C22H16ClN3O3S — CID 57468937

IUPAC3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C22H16ClN3O3S/c1-14-11-21(15-5-7-18(23)8-6-15)26-22(25-14)17-9-10-24-20(13-17)16-3-2-4-19(12-16)30(27,28)29/h2-13H,1H3,(H,27,28,29)
InChIKeyOLIIUEIKTLAILZ-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.08
Rot. Bonds4

About 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid

3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid (PubChem CID 57468937) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid
PubChem CID57468937
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C22H16ClN3O3S/c1-14-11-21(15-5-7-18(23)8-6-15)26-22(25-14)17-9-10-24-20(13-17)16-3-2-4-19(12-16)30(27,28)29/h2-13H,1H3,(H,27,28,29)
InChIKeyOLIIUEIKTLAILZ-UHFFFAOYSA-N
XLogP5.08
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Rebalance
CID 451490
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
4-(3,4-Dichlorophenyl)-5-(phenylsulfonyl)-2-(3-pyridinyl)pyrimidine
CID 1488204
4-(2,4-Dichlorophenyl)-5-(phenylsulfonyl)-2-(3-pyridinyl)pyrimidine
CID 1488235
4-Chlorophenyl 2-methyl-4-phenyl-5-pyrimidinyl sulfone
CID 1488253
5-(Benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342
4-(2-(4-chlorophenyl)-4,6-diimino-1,3,5-triazinan-1-yl)-N-(2-pyrimidinyl)benzenesulfonamide
CID 272646
4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 10114941
5-(Benzenesulfonyl)-4-(2,4-dichlorophenyl)-2-methylpyrimidine
CID 1488216
Phenyl 4-phenyl-2-(3-pyridinyl)-5-pyrimidinyl sulfone
CID 1488233
4-Chlorophenyl 4-phenyl-2-(3-pyridinyl)-5-pyrimidinyl sulfone
CID 1488343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid (CID 57468937) is 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid is Cc1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)O)c3)c2)n1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid?
The InChIKey is OLIIUEIKTLAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-14-11-21(15-5-7-18(23)8-6-15)26-22(25-14)17-9-10-24-20(13-17)16-3-2-4-19(12-16)30(27,28)29/h2-13H,1H3,(H,27,28,29).
What are the key properties of 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid?
3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid has a molecular weight of 437.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid is sourced from PubChem (CID 57468937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).